Ligand profile

ZINC98175236

Virtual-screening candidate from ZINC.

Bound to: KP13_02995 — UDP-glucose 4-epimerase

Via homolog UniProt Q14376 Formula C₉H₅Cl₂IO
Tanimoto 0.66
Mol. weight 326.95 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC98175236
UniProt (similar protein)
Q14376
Tanimoto
0.656
Target protein
KP13_02995

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 326.95 Da
LogP (Crippen) 3.77
H-bond donors 0
H-bond acceptors 1
TPSA 9.23 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 13
Fraction sp³ C 0.11
Formula C₉H₅Cl₂IO

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 9.2
  • −1 ≤ LogP ≤ 5 3.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 326.9
  • LogP ≤ 5 3.77
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 9.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Clc1ccc(OCC#CI)c(Cl)c1
InChI 
InChI=1S/C9H5Cl2IO/c10-7-2-3-9(8(11)6-7)13-5-1-4-12/h2-3,6H,5H2
InChIKey 
ORLXZGKYNAAJMT-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL1289
Homolog
Q14376

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_02995.

PDB 8

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 2

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)